MMsINC Database Search


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MMsINC code: MMs01752223

Type: Neutral
Formula: C₁₆H₁₅N₅O₃

SMILES:

O=C1N(c2n(c3c(n2)N(C)C(=O)NC3=O)CC1)c1ccc(cc1)C

InChI:

InChI=1/C16H15N5O3/c1-9-3-5-10(6-4-9)21-11(22)7-8-20-12-13(17-15(20)21)19(2)16(24)18-14(12)23/h3-6H,7-8H2,1-2H3,(H,18,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1071 kcal/mol

Physical Properties
Molecular Weight: 325.328 g/mol	logS: -3.8207	SlogP: 1.82592	Reactive groups: 0

Topological Properties
Globularity: 0.0682482	Sterimol/B1: 3.42069	Sterimol/B2: 3.61658	Sterimol/B3: 4.27702
Sterimol/B4: 7.30005	Sterimol/L: 14.912

Surface and Volume Properties
Accessible surface: 540.039	Positive charged surface: 355.186	Negative charged surface: 184.853	Volume: 287.75
Hydrophobic surface: 366.072	Hydrophilic surface: 173.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.