MMsINC Database Search


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MMsINC code: MMs03018325

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C1NC(=Nc2[nH]c(cc12)CCc1ccccc1)N

InChI:

InChI=1/C14H14N4O/c15-14-17-12-11(13(19)18-14)8-10(16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6747 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -2.91046	SlogP: 1.48944	Reactive groups: 0

Topological Properties
Globularity: 0.016917	Sterimol/B1: 2.70778	Sterimol/B2: 2.78633	Sterimol/B3: 3.60717
Sterimol/B4: 4.66105	Sterimol/L: 16.7048

Surface and Volume Properties
Accessible surface: 492.726	Positive charged surface: 299.462	Negative charged surface: 193.263	Volume: 241.75
Hydrophobic surface: 296.846	Hydrophilic surface: 195.88

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.