MMsINC Database Search


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MMsINC code: MMs01287565

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O=C(Nc1ccccc1C)Cn1nc(nn1)-c1ccccc1

InChI:

InChI=1/C16H15N5O/c1-12-7-5-6-10-14(12)17-15(22)11-21-19-16(18-20-21)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2151 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -4.07203	SlogP: 2.55362	Reactive groups: 0

Topological Properties
Globularity: 0.0760981	Sterimol/B1: 2.17341	Sterimol/B2: 3.56266	Sterimol/B3: 5.12141
Sterimol/B4: 6.63531	Sterimol/L: 16.9875

Surface and Volume Properties
Accessible surface: 552.679	Positive charged surface: 307.103	Negative charged surface: 245.576	Volume: 281.125
Hydrophobic surface: 460.071	Hydrophilic surface: 92.608

Pharmacophoric Properties
Hydrogen bond donors: 1	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.