MMsINC Database Search


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MMsINC code: MMs00608576

Type: Neutral
Formula: C₁₅H₁₅N₅

SMILES:

n1cnc(-n2nc(cc2-c2ccccc2)C)cc1NC

InChI:

InChI=1/C15H15N5/c1-11-8-13(12-6-4-3-5-7-12)20(19-11)15-9-14(16-2)17-10-18-15/h3-10H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7625 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -3.5692	SlogP: 2.67942	Reactive groups: 0

Topological Properties
Globularity: 0.0444212	Sterimol/B1: 1.969	Sterimol/B2: 2.97922	Sterimol/B3: 3.1495
Sterimol/B4: 9.50896	Sterimol/L: 14.3522

Surface and Volume Properties
Accessible surface: 501.808	Positive charged surface: 340.073	Negative charged surface: 161.734	Volume: 261.5
Hydrophobic surface: 395.543	Hydrophilic surface: 106.265

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.