MMsINC Database Search


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MMsINC code: MMs02820158

Type: Neutral
Formula: C₁₄H₁₅N₅

SMILES:

n1cn(c-2ncnc-2c1N)CCCc1ccccc1

InChI:

InChI=1/C14H15N5/c15-13-12-14(17-9-16-12)19(10-18-13)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3138 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.42923	SlogP: 2.25927	Reactive groups: 0

Topological Properties
Globularity: 0.0990426	Sterimol/B1: 2.16058	Sterimol/B2: 4.26119	Sterimol/B3: 4.94147
Sterimol/B4: 4.96981	Sterimol/L: 14.7664

Surface and Volume Properties
Accessible surface: 496.975	Positive charged surface: 320.038	Negative charged surface: 176.936	Volume: 250.25
Hydrophobic surface: 343.014	Hydrophilic surface: 153.961

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.