MMsINC Database Search


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MMsINC code: MMs03451412

Type: Neutral
Formula: C₁₄H₁₃N₅O

SMILES:

Oc1nc(nc2c1cc(NCc1cccnc1)cc2)N

InChI:

InChI=1/C14H13N5O/c15-14-18-12-4-3-10(6-11(12)13(20)19-14)17-8-9-2-1-5-16-7-9/h1-7,17H,8H2,(H3,15,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5863 kcal/mol

Physical Properties
Molecular Weight: 267.292 g/mol	logS: -2.71257	SlogP: 2.1911	Reactive groups: 0

Topological Properties
Globularity: 0.0391433	Sterimol/B1: 2.49278	Sterimol/B2: 4.30595	Sterimol/B3: 4.68314
Sterimol/B4: 4.74065	Sterimol/L: 16.9453

Surface and Volume Properties
Accessible surface: 500.24	Positive charged surface: 339.547	Negative charged surface: 155.243	Volume: 249.625
Hydrophobic surface: 288.527	Hydrophilic surface: 211.713

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.