MMsINC Database Search


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MMsINC code: MMs02828647

Type: Neutral
Formula: C₁₃H₁₄ClN₅O

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1N)N)/C(=[N+](\[O-])/C)/C

InChI:

InChI=1/C13H14ClN5O/c1-7(19(2)20)11-10(12(15)18-13(16)17-11)8-3-5-9(14)6-4-8/h3-6H,1-2H3,(H4,15,16,17,18)/b19-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5103 kcal/mol

Physical Properties
Molecular Weight: 291.742 g/mol	logS: -4.69642	SlogP: 1.9105	Reactive groups: 0

Topological Properties
Globularity: 0.293702	Sterimol/B1: 2.32023	Sterimol/B2: 2.96297	Sterimol/B3: 6.00516
Sterimol/B4: 7.75196	Sterimol/L: 14.0433

Surface and Volume Properties
Accessible surface: 490.521	Positive charged surface: 268.664	Negative charged surface: 221.304	Volume: 262.5
Hydrophobic surface: 292.466	Hydrophilic surface: 198.055

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.