MMsINC Database Search


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MMsINC code: MMs00270923

Type: Neutral
Formula: C₁₃H₁₆N₄O

SMILES:

O=C(NCCCn1ccnc1)c1ccc(nc1)C

InChI:

InChI=1/C13H16N4O/c1-11-3-4-12(9-16-11)13(18)15-5-2-7-17-8-6-14-10-17/h3-4,6,8-10H,2,5,7H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6084 kcal/mol

Physical Properties
Molecular Weight: 244.298 g/mol	logS: -1.0806	SlogP: 1.67302	Reactive groups: 0

Topological Properties
Globularity: 0.0315138	Sterimol/B1: 2.39975	Sterimol/B2: 3.52844	Sterimol/B3: 3.67809
Sterimol/B4: 5.73595	Sterimol/L: 16.9064

Surface and Volume Properties
Accessible surface: 510.64	Positive charged surface: 370.851	Negative charged surface: 139.789	Volume: 245.375
Hydrophobic surface: 414.137	Hydrophilic surface: 96.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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.