MMsINC Database Search


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MMsINC code: MMs02235564

Type: Neutral
Formula: C₁₀H₁₁ClN₄O₂

SMILES:

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

InChI:

InChI=1/C10H11ClN4O2/c1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17/h4H,1,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.6999 kcal/mol

Physical Properties
Molecular Weight: 254.677 g/mol	logS: -2.52059	SlogP: 1.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0738935	Sterimol/B1: 2.84224	Sterimol/B2: 3.14475	Sterimol/B3: 5.07434
Sterimol/B4: 5.94573	Sterimol/L: 12.1516

Surface and Volume Properties
Accessible surface: 439.704	Positive charged surface: 271.465	Negative charged surface: 168.239	Volume: 219.625
Hydrophobic surface: 290.236	Hydrophilic surface: 149.468

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.