MMsINC Database Search


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MMsINC code: MMs02498507

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C1N2c3cccnc3NC2(CC1)c1ccccc1

InChI:

InChI=1/C15H13N3O/c19-13-8-9-15(11-5-2-1-3-6-11)17-14-12(18(13)15)7-4-10-16-14/h1-7,10H,8-9H2,(H,16,17)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7549 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -2.53579	SlogP: 2.7984	Reactive groups: 0

Topological Properties
Globularity: 0.350279	Sterimol/B1: 2.22607	Sterimol/B2: 3.38461	Sterimol/B3: 4.76594
Sterimol/B4: 7.50854	Sterimol/L: 11.1758

Surface and Volume Properties
Accessible surface: 448.67	Positive charged surface: 274.275	Negative charged surface: 174.395	Volume: 238.75
Hydrophobic surface: 366.646	Hydrophilic surface: 82.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.