MMsINC Database Search


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MMsINC code: MMs02814467

Type: Neutral
Formula: C₁₅H₁₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)-c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C15H13N5O2/c1-19-13-11(14(21)20(2)15(19)22)17-12(18-13)9-7-16-10-6-4-3-5-8(9)10/h3-7,16H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.75124 kcal/mol

Physical Properties
Molecular Weight: 295.302 g/mol	logS: -3.76988	SlogP: 2.1998	Reactive groups: 0

Topological Properties
Globularity: 0.00635723	Sterimol/B1: 2.0333	Sterimol/B2: 2.36577	Sterimol/B3: 2.51246
Sterimol/B4: 7.44002	Sterimol/L: 15.3192

Surface and Volume Properties
Accessible surface: 501.828	Positive charged surface: 325.107	Negative charged surface: 171.081	Volume: 264.125
Hydrophobic surface: 341.999	Hydrophilic surface: 159.829

Pharmacophoric Properties
Hydrogen bond donors: 3	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.