MMsINC Database Search


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MMsINC code: MMs01664369

Type: Neutral
Formula: C₁₉H₂₅N₅O₅

SMILES:

O=C1NC(=O)N(CC(C)C)C(N)=C1N(C(=O)c1cc([N+](=O)[O-])ccc1)CC(C
)C

InChI:

InChI=1/C19H25N5O5/c1-11(2)9-22(18(26)13-6-5-7-14(8-13)24(28)29)15-16(20)23(10-12(3)4)19(27)21-17(15)25/h5-8,11-12H,9-10,20H2,1-4H3,(H,21,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.231 kcal/mol

Physical Properties
Molecular Weight: 403.439 g/mol	logS: -4.50494	SlogP: 2.0286	Reactive groups: 0

Topological Properties
Globularity: 0.379574	Sterimol/B1: 2.44409	Sterimol/B2: 2.58735	Sterimol/B3: 6.7794
Sterimol/B4: 10.211	Sterimol/L: 13.0646

Surface and Volume Properties
Accessible surface: 598.944	Positive charged surface: 331.91	Negative charged surface: 267.034	Volume: 361.875
Hydrophobic surface: 318.377	Hydrophilic surface: 280.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.