MMsINC Database Search


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MMsINC code: MMs03180861

Type: Neutral
Formula: C₉H₁₄N₄O

SMILES:

O=C(N1CCCCC1)c1[nH]cnc1N

InChI:

InChI=1/C9H14N4O/c10-8-7(11-6-12-8)9(14)13-4-2-1-3-5-13/h6H,1-5,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0996607 kcal/mol

Physical Properties
Molecular Weight: 194.238 g/mol	logS: -0.96845	SlogP: 0.618	Reactive groups: 0

Topological Properties
Globularity: 0.235139	Sterimol/B1: 2.32944	Sterimol/B2: 3.92641	Sterimol/B3: 3.94936
Sterimol/B4: 5.17467	Sterimol/L: 10.9667

Surface and Volume Properties
Accessible surface: 384.471	Positive charged surface: 301.823	Negative charged surface: 82.6481	Volume: 187.5
Hydrophobic surface: 244.12	Hydrophilic surface: 140.351

Pharmacophoric Properties
Hydrogen bond donors: 3	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.