MMsINC Database Search


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MMsINC code: MMs02327493

Type: Neutral
Formula: C₈H₁₂N₄O

SMILES:

O=C(N1CCCC1)c1[nH]cnc1N

InChI:

InChI=1/C8H12N4O/c9-7-6(10-5-11-7)8(13)12-3-1-2-4-12/h5H,1-4,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.64663 kcal/mol

Physical Properties
Molecular Weight: 180.211 g/mol	logS: -0.76668	SlogP: 0.2279	Reactive groups: 0

Topological Properties
Globularity: 0.0511458	Sterimol/B1: 2.51267	Sterimol/B2: 2.52707	Sterimol/B3: 3.27046
Sterimol/B4: 5.72249	Sterimol/L: 11.2351

Surface and Volume Properties
Accessible surface: 369.992	Positive charged surface: 291.506	Negative charged surface: 78.4859	Volume: 168.125
Hydrophobic surface: 232.579	Hydrophilic surface: 137.413

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.