MMsINC Database Search


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MMsINC code: MMs02323975

Type: Neutral
Formula: C₆H₁₀N₄O

SMILES:

O=C(NCC)c1[nH]cnc1N

InChI:

InChI=1/C6H10N4O/c1-2-8-6(11)4-5(7)10-3-9-4/h3H,2,7H2,1H3,(H,8,11)(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.3995 kcal/mol

Physical Properties
Molecular Weight: 154.173 g/mol	logS: -0.6475	SlogP: -0.2584	Reactive groups: 0

Topological Properties
Globularity: 0.0217945	Sterimol/B1: 2.37566	Sterimol/B2: 2.37667	Sterimol/B3: 3.88141
Sterimol/B4: 4.06488	Sterimol/L: 11.2046

Surface and Volume Properties
Accessible surface: 344.505	Positive charged surface: 264.481	Negative charged surface: 80.0234	Volume: 146.625
Hydrophobic surface: 166.073	Hydrophilic surface: 178.432

Pharmacophoric Properties
Hydrogen bond donors: 4	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.