MMsINC Database Search


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MMsINC code: MMs01044078

Type: Neutral
Formula: C₁₅H₁₆ClN₅

SMILES:

Clc1ccccc1NC=1n2nc(nc2N=C(C=1)C)CCC

InChI:

InChI=1/C15H16ClN5/c1-3-6-13-19-15-17-10(2)9-14(21(15)20-13)18-12-8-5-4-7-11(12)16/h4-5,7-9,18H,3,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0289 kcal/mol

Physical Properties
Molecular Weight: 301.781 g/mol	logS: -4.75267	SlogP: 3.90047	Reactive groups: 0

Topological Properties
Globularity: 0.117481	Sterimol/B1: 3.7016	Sterimol/B2: 4.39537	Sterimol/B3: 4.52439
Sterimol/B4: 7.89204	Sterimol/L: 13.3843

Surface and Volume Properties
Accessible surface: 538.795	Positive charged surface: 318.498	Negative charged surface: 220.296	Volume: 283.125
Hydrophobic surface: 438.991	Hydrophilic surface: 99.804

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.