MMsINC Database Search


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MMsINC code: MMs03407491

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C1Nc2cccnc2N(c2ncccc12)C(C)C

InChI:

InChI=1/C14H14N4O/c1-9(2)18-12-10(5-3-7-15-12)14(19)17-11-6-4-8-16-13(11)18/h3-9H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.466 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -2.2213	SlogP: 2.5888	Reactive groups: 0

Topological Properties
Globularity: 0.329541	Sterimol/B1: 2.16791	Sterimol/B2: 3.44606	Sterimol/B3: 5.79468
Sterimol/B4: 6.62607	Sterimol/L: 11.5652

Surface and Volume Properties
Accessible surface: 448.815	Positive charged surface: 300.368	Negative charged surface: 148.447	Volume: 241.25
Hydrophobic surface: 343.666	Hydrophilic surface: 105.149

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.