MMsINC Database Search


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MMsINC code: MMs00631298

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CC)C

InChI:

InChI=1/C14H14N4O/c1-3-18-14-11(13(17-18)15-9(2)19)8-10-6-4-5-7-12(10)16-14/h4-8H,3H2,1-2H3,(H,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3467 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -4.23513	SlogP: 2.8292	Reactive groups: 0

Topological Properties
Globularity: 0.0306823	Sterimol/B1: 2.05675	Sterimol/B2: 2.56395	Sterimol/B3: 3.42055
Sterimol/B4: 8.6667	Sterimol/L: 14.617

Surface and Volume Properties
Accessible surface: 487.635	Positive charged surface: 305.291	Negative charged surface: 172.507	Volume: 244.375
Hydrophobic surface: 382.013	Hydrophilic surface: 105.622

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.