MMsINC Database Search


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MMsINC code: MMs01357325

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1c(cc(nc1-n1nc(c2ccc(nc12)-c1ccccc1)C)C)C

InChI:

InChI=1/C19H17N5/c1-12-11-13(2)21-19(20-12)24-18-16(14(3)23-24)9-10-17(22-18)15-7-5-4-6-8-15/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.062 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -6.20434	SlogP: 3.80276	Reactive groups: 0

Topological Properties
Globularity: 0.00949397	Sterimol/B1: 2.22831	Sterimol/B2: 2.51028	Sterimol/B3: 2.51201
Sterimol/B4: 10.4338	Sterimol/L: 15.7736

Surface and Volume Properties
Accessible surface: 572.133	Positive charged surface: 334.081	Negative charged surface: 226.391	Volume: 314.25
Hydrophobic surface: 523.139	Hydrophilic surface: 48.994

Pharmacophoric Properties
Hydrogen bond donors: 0	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.