MMsINC Database Search


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MMsINC code: MMs03005162

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1ccc(cc1)C(n1nnc2c1cccc2)Nc1ncccc1

InChI:

InChI=1/C18H14ClN5/c19-14-10-8-13(9-11-14)18(21-17-7-3-4-12-20-17)24-16-6-2-1-5-15(16)22-23-24/h1-12,18H,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1554 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -4.07751	SlogP: 4.2342	Reactive groups: 0

Topological Properties
Globularity: 0.212295	Sterimol/B1: 3.2382	Sterimol/B2: 3.46825	Sterimol/B3: 4.61532
Sterimol/B4: 8.9031	Sterimol/L: 14.5216

Surface and Volume Properties
Accessible surface: 569.211	Positive charged surface: 270.208	Negative charged surface: 299.003	Volume: 307.25
Hydrophobic surface: 484.565	Hydrophilic surface: 84.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.