MMsINC Database Search


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MMsINC code: MMs00018648

Type: Neutral
Formula: C₁₂H₁₄ClN₃O

SMILES:

Clc1cc2NC(=O)N(c2cc1)C1CCNCC1

InChI:

InChI=1/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1291 kcal/mol

Physical Properties
Molecular Weight: 251.717 g/mol	logS: -2.55417	SlogP: 2.4439	Reactive groups: 0

Topological Properties
Globularity: 0.119391	Sterimol/B1: 2.50875	Sterimol/B2: 3.62298	Sterimol/B3: 3.62512
Sterimol/B4: 6.06786	Sterimol/L: 13.8994

Surface and Volume Properties
Accessible surface: 439.271	Positive charged surface: 276.998	Negative charged surface: 162.273	Volume: 228.125
Hydrophobic surface: 347.138	Hydrophilic surface: 92.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00018649
ACROSORGANICS-ZINC05019445