MMsINC Database Search


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MMsINC code: MMs00327770

Type: Neutral
Formula: C₁₈H₂₃N₅O₄

SMILES:

O(CC(O)Cn1c2c(nc1N)N(C)C(=O)N(C)C2=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H23N5O4/c1-10-5-6-13(7-11(10)2)27-9-12(24)8-23-14-15(20-17(23)19)21(3)18(26)22(4)16(14)25/h5-7,12,24H,8-9H2,1-4H3,(H2,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5768 kcal/mol

Physical Properties
Molecular Weight: 373.413 g/mol	logS: -3.60097	SlogP: 1.43024	Reactive groups: 0

Topological Properties
Globularity: 0.0584955	Sterimol/B1: 3.12715	Sterimol/B2: 4.92209	Sterimol/B3: 5.18406
Sterimol/B4: 6.15806	Sterimol/L: 18.843

Surface and Volume Properties
Accessible surface: 638.484	Positive charged surface: 456.916	Negative charged surface: 181.567	Volume: 348.25
Hydrophobic surface: 455.431	Hydrophilic surface: 183.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.