MMsINC Database Search


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MMsINC code: MMs00504027

Type: Neutral
Formula: C₁₈H₁₅ClN₄O

SMILES:

Clc1cc2c3c([nH]c2cc1)/C(=N\NC(=O)c1ccncc1)/CCC3

InChI:

InChI=1/C18H15ClN4O/c19-12-4-5-15-14(10-12)13-2-1-3-16(17(13)21-15)22-23-18(24)11-6-8-20-9-7-11/h4-10,21H,1-3H2,(H,23,24)/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0633 kcal/mol

Physical Properties
Molecular Weight: 338.798 g/mol	logS: -4.02348	SlogP: 3.68667	Reactive groups: 0

Topological Properties
Globularity: 0.0098993	Sterimol/B1: 2.86281	Sterimol/B2: 2.95715	Sterimol/B3: 3.06454
Sterimol/B4: 6.85996	Sterimol/L: 19.0597

Surface and Volume Properties
Accessible surface: 578.616	Positive charged surface: 331.001	Negative charged surface: 241.804	Volume: 306.875
Hydrophobic surface: 472.256	Hydrophilic surface: 106.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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.