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MMsINC code: MMs01682059

Type: Neutral
Formula: C₁₇H₁₇ClN₆O

SMILES:

Clc1cc2N=C(NC(=O)c2cc1)CN1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H17ClN6O/c18-12-2-3-13-14(10-12)21-15(22-16(13)25)11-23-6-8-24(9-7-23)17-19-4-1-5-20-17/h1-5,10H,6-9,11H2,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.595 kcal/mol

Physical Properties
Molecular Weight: 356.817 g/mol	logS: -4.19882	SlogP: 1.7256	Reactive groups: 0

Topological Properties
Globularity: 0.046383	Sterimol/B1: 3.3334	Sterimol/B2: 3.46017	Sterimol/B3: 4.97571
Sterimol/B4: 6.22998	Sterimol/L: 16.5057

Surface and Volume Properties
Accessible surface: 583.7	Positive charged surface: 396.45	Negative charged surface: 187.25	Volume: 317.125
Hydrophobic surface: 469.354	Hydrophilic surface: 114.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01682060
ENAMINE-ZINC06590806