MMsINC Database Search


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MMsINC code: MMs02303584

Type: Neutral
Formula: C₁₀H₁₂N₄O

SMILES:

OC1CCCC1n1c2ncncc2nc1

InChI:

InChI=1/C10H12N4O/c15-9-3-1-2-8(9)14-6-13-7-4-11-5-12-10(7)14/h4-6,8-9,15H,1-3H2/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2233 kcal/mol

Physical Properties
Molecular Weight: 204.233 g/mol	logS: -1.91756	SlogP: 1.0077	Reactive groups: 0

Topological Properties
Globularity: 0.151157	Sterimol/B1: 2.93783	Sterimol/B2: 2.97038	Sterimol/B3: 4.17481
Sterimol/B4: 4.46233	Sterimol/L: 11.561

Surface and Volume Properties
Accessible surface: 397.275	Positive charged surface: 304.199	Negative charged surface: 93.0759	Volume: 191
Hydrophobic surface: 260.66	Hydrophilic surface: 136.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.