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MMsINC code: MMs02547524

Type: Neutral
Formula: C₁₉H₂₁ClN₄

SMILES:

Clc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1CN1CCNCC1

InChI:

InChI=1/C19H21ClN4/c1-14-2-7-18-22-19(15-3-5-16(20)6-4-15)17(24(18)12-14)13-23-10-8-21-9-11-23/h2-7,12,21H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9683 kcal/mol

Physical Properties
Molecular Weight: 340.858 g/mol	logS: -3.70229	SlogP: 3.7627	Reactive groups: 0

Topological Properties
Globularity: 0.0952491	Sterimol/B1: 2.89556	Sterimol/B2: 4.13897	Sterimol/B3: 5.37181
Sterimol/B4: 6.49258	Sterimol/L: 16.0446

Surface and Volume Properties
Accessible surface: 577.253	Positive charged surface: 358.333	Negative charged surface: 218.92	Volume: 332.125
Hydrophobic surface: 523.69	Hydrophilic surface: 53.563

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

MMs02547526
OAKWOOD-ZINC02599679