MMsINC Database Search


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MMsINC code: MMs00132700

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

O=C(N1CCCCC1)Cn1nnc2c1cccc2

InChI:

InChI=1/C13H16N4O/c18-13(16-8-4-1-5-9-16)10-17-12-7-3-2-6-11(12)14-15-17/h2-3,6-7H,1,4-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8816 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -1.8714	SlogP: 1.7102	Reactive groups: 0

Topological Properties
Globularity: 0.0945789	Sterimol/B1: 3.26403	Sterimol/B2: 3.51888	Sterimol/B3: 3.66047
Sterimol/B4: 5.00027	Sterimol/L: 14.796

Surface and Volume Properties
Accessible surface: 468.768	Positive charged surface: 294.562	Negative charged surface: 174.206	Volume: 238.125
Hydrophobic surface: 383.737	Hydrophilic surface: 85.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.