MMsINC Database Search


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MMsINC code: MMs03348306

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccn1)CC

InChI:

InChI=1/C16H14N4O3/c1-2-20-11-7-4-3-6-10(11)13(21)12(15(20)23)14(22)19-16-17-8-5-9-18-16/h3-9,23H,2H2,1H3,(H,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4153 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -3.83973	SlogP: 1.9075	Reactive groups: 1

Topological Properties
Globularity: 0.0521528	Sterimol/B1: 2.46421	Sterimol/B2: 2.87562	Sterimol/B3: 3.98269
Sterimol/B4: 7.95591	Sterimol/L: 16.3747

Surface and Volume Properties
Accessible surface: 526.328	Positive charged surface: 343.188	Negative charged surface: 183.14	Volume: 281
Hydrophobic surface: 363.556	Hydrophilic surface: 162.772

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.