MMsINC Database Search


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MMsINC code: MMs02194263

Type: Neutral
Formula: C₁₇H₁₃N₅O

SMILES:

O\N=C/1\C(=Nc2n(ncn2)C\1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H13N5O/c23-21-15-14(12-7-3-1-4-8-12)20-17-18-11-19-22(17)16(15)13-9-5-2-6-10-13/h1-11,16,23H/b21-15+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.913 kcal/mol

Physical Properties
Molecular Weight: 303.325 g/mol	logS: -4.76598	SlogP: 2.9276	Reactive groups: 0

Topological Properties
Globularity: 0.194027	Sterimol/B1: 2.31212	Sterimol/B2: 3.05555	Sterimol/B3: 5.71792
Sterimol/B4: 8.65238	Sterimol/L: 12.9441

Surface and Volume Properties
Accessible surface: 513.534	Positive charged surface: 300.832	Negative charged surface: 212.702	Volume: 281.625
Hydrophobic surface: 357.312	Hydrophilic surface: 156.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.