MMsINC Database Search


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MMsINC code: MMs02247342

Type: Neutral
Formula: C₁₀H₉ClN₄O₂

SMILES:

Clc1nc2N(CC#C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C10H9ClN4O2/c1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17/h1H,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.3579 kcal/mol

Physical Properties
Molecular Weight: 252.661 g/mol	logS: -2.94301	SlogP: 1.07791	Reactive groups: 0

Topological Properties
Globularity: 0.113522	Sterimol/B1: 3.20041	Sterimol/B2: 3.49495	Sterimol/B3: 5.15667
Sterimol/B4: 5.5561	Sterimol/L: 11.2768

Surface and Volume Properties
Accessible surface: 438.654	Positive charged surface: 244.404	Negative charged surface: 194.251	Volume: 215.125
Hydrophobic surface: 320.031	Hydrophilic surface: 118.623

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.