MMsINC Database Search


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MMsINC code: MMs02068999

Type: Neutral
Formula: C₁₄H₁₅N₇O₂

SMILES:

o1cccc1C(=O)N1CCN(CC1)c1ncnc2n(nnc12)C

InChI:

InChI=1/C14H15N7O2/c1-19-12-11(17-18-19)13(16-9-15-12)20-4-6-21(7-5-20)14(22)10-3-2-8-23-10/h2-3,8-9H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.669 kcal/mol

Physical Properties
Molecular Weight: 313.321 g/mol	logS: -2.69159	SlogP: 0.6729	Reactive groups: 0

Topological Properties
Globularity: 0.0339496	Sterimol/B1: 2.63053	Sterimol/B2: 3.88769	Sterimol/B3: 4.10245
Sterimol/B4: 5.12895	Sterimol/L: 17.3619

Surface and Volume Properties
Accessible surface: 530.475	Positive charged surface: 373.595	Negative charged surface: 156.88	Volume: 280.25
Hydrophobic surface: 378.543	Hydrophilic surface: 151.932

Pharmacophoric Properties
Hydrogen bond donors: 0	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.