MMsINC Database Search


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MMsINC code: MMs02813947

Type: Neutral
Formula: C₁₅H₁₆ClN₅

SMILES:

Clc1nc(N(C)C)c2ncn(c2n1)Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.916 kcal/mol

Physical Properties
Molecular Weight: 301.781 g/mol	logS: -5.18247	SlogP: 3.16882	Reactive groups: 1

Topological Properties
Globularity: 0.0999674	Sterimol/B1: 2.45384	Sterimol/B2: 4.30484	Sterimol/B3: 5.51275
Sterimol/B4: 5.7355	Sterimol/L: 15.2233

Surface and Volume Properties
Accessible surface: 539.551	Positive charged surface: 358.263	Negative charged surface: 181.288	Volume: 283.125
Hydrophobic surface: 487.205	Hydrophilic surface: 52.346

Pharmacophoric Properties
Hydrogen bond donors: 0	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.