MMsINC Database Search


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MMsINC code: MMs01192720

Type: Ionized
Formula: C₁₅H₁₈N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)C(C)C)CNC(=O)CC

InChI:

InChI=1/C15H19N3O3/c1-4-14(19)16-8-13-17-11-7-10(15(20)21)5-6-12(11)18(13)9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4421 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -2.76994	SlogP: 1.3688	Reactive groups: 0

Topological Properties
Globularity: 0.0979863	Sterimol/B1: 2.42209	Sterimol/B2: 4.04949	Sterimol/B3: 4.535
Sterimol/B4: 5.53449	Sterimol/L: 16.2584

Surface and Volume Properties
Accessible surface: 526.894	Positive charged surface: 310.383	Negative charged surface: 216.511	Volume: 281.5
Hydrophobic surface: 305.548	Hydrophilic surface: 221.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01192719
COMGENEX-ZINC06722058