MMsINC Database Search


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MMsINC code: MMs02770430

Type: Neutral
Formula: C₉H₁₄N₄O₂

SMILES:

O=C(NO)c1nc(N(CC)CC)cnc1

InChI:

InChI=1/C9H14N4O2/c1-3-13(4-2)8-6-10-5-7(11-8)9(14)12-15/h5-6,15H,3-4H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.26 kcal/mol

Physical Properties
Molecular Weight: 210.237 g/mol	logS: 0.02988	SlogP: 0.4418	Reactive groups: 0

Topological Properties
Globularity: 0.0867619	Sterimol/B1: 2.2362	Sterimol/B2: 3.94746	Sterimol/B3: 3.99345
Sterimol/B4: 5.72473	Sterimol/L: 12.5872

Surface and Volume Properties
Accessible surface: 411.5	Positive charged surface: 293.83	Negative charged surface: 117.67	Volume: 201
Hydrophobic surface: 206.749	Hydrophilic surface: 204.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.