MMsINC Database Search


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MMsINC code: MMs00077698

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C1N=C(Nc2nc(c3c(n2)c(ccc3)C)C)N(c2c1cccc2)C

InChI:

InChI=1/C19H17N5O/c1-11-7-6-9-13-12(2)20-18(21-16(11)13)23-19-22-17(25)14-8-4-5-10-15(14)24(19)3/h4-10H,1-3H3,(H,20,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0336 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.57568	SlogP: 3.30474	Reactive groups: 0

Topological Properties
Globularity: 0.00720092	Sterimol/B1: 1.969	Sterimol/B2: 2.5231	Sterimol/B3: 2.66017
Sterimol/B4: 7.79565	Sterimol/L: 16.7272

Surface and Volume Properties
Accessible surface: 560.757	Positive charged surface: 358.265	Negative charged surface: 197.182	Volume: 315
Hydrophobic surface: 471.924	Hydrophilic surface: 88.833

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.