MMsINC Database Search


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MMsINC code: MMs02626783

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)C1CC1)-c1cc[nH]c1)C

InChI:

InChI=1/C19H17N5O/c1-23-16-7-6-15(12-8-10-20-11-12)22-18(16)24(13-4-5-13)17-14(19(23)25)3-2-9-21-17/h2-3,6-11,13,20H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.91 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -2.85167	SlogP: 3.3622	Reactive groups: 0

Topological Properties
Globularity: 0.207024	Sterimol/B1: 2.07919	Sterimol/B2: 4.09335	Sterimol/B3: 5.80382
Sterimol/B4: 8.38712	Sterimol/L: 14.1831

Surface and Volume Properties
Accessible surface: 559.596	Positive charged surface: 350.389	Negative charged surface: 209.207	Volume: 315.25
Hydrophobic surface: 396.07	Hydrophilic surface: 163.526

Pharmacophoric Properties
Hydrogen bond donors: 1	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.