MMsINC Database Search


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MMsINC code: MMs02046084

Type: Neutral
Formula: C₁₄H₁₄ClN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3N(C)C)c(cc1)C

InChI:

InChI=1/C14H14ClN5/c1-9-4-5-10(15)6-12(9)20-14-11(7-18-20)13(19(2)3)16-8-17-14/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.24 kcal/mol

Physical Properties
Molecular Weight: 287.754 g/mol	logS: -4.18626	SlogP: 2.84332	Reactive groups: 0

Topological Properties
Globularity: 0.0434113	Sterimol/B1: 2.10161	Sterimol/B2: 2.41739	Sterimol/B3: 3.70493
Sterimol/B4: 7.50012	Sterimol/L: 14.7861

Surface and Volume Properties
Accessible surface: 503.511	Positive charged surface: 331.466	Negative charged surface: 168.137	Volume: 263.75
Hydrophobic surface: 440.883	Hydrophilic surface: 62.628

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.