MMsINC Database Search


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MMsINC code: MMs02265327

Type: Neutral
Formula: C₁₀H₁₁ClN₄O

SMILES:

Clc1nc(nc(C)c1CCC#N)NC(=O)C

InChI:

InChI=1/C10H11ClN4O/c1-6-8(4-3-5-12)9(11)15-10(13-6)14-7(2)16/h3-4H2,1-2H3,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.69227 kcal/mol

Physical Properties
Molecular Weight: 238.678 g/mol	logS: -2.75219	SlogP: 1.85297	Reactive groups: 0

Topological Properties
Globularity: 0.0421582	Sterimol/B1: 2.24919	Sterimol/B2: 2.65276	Sterimol/B3: 3.03076
Sterimol/B4: 7.16292	Sterimol/L: 14.9588

Surface and Volume Properties
Accessible surface: 443.096	Positive charged surface: 243.24	Negative charged surface: 199.856	Volume: 214.125
Hydrophobic surface: 269.653	Hydrophilic surface: 173.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.