MMsINC Database Search


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MMsINC code: MMs02818738

Type: Neutral
Formula: C₇H₈N₄O₃

SMILES:

O=C1NC(=O)N(c2nc([nH]c12)CO)C

InChI:

InChI=1/C7H8N4O3/c1-11-5-4(6(13)10-7(11)14)8-3(2-12)9-5/h12H,2H2,1H3,(H,8,9)(H,10,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.8699 kcal/mol

Physical Properties
Molecular Weight: 196.166 g/mol	logS: -0.50315	SlogP: -0.532	Reactive groups: 0

Topological Properties
Globularity: 0.0215682	Sterimol/B1: 2.09395	Sterimol/B2: 2.37649	Sterimol/B3: 2.51304
Sterimol/B4: 6.96776	Sterimol/L: 11.9068

Surface and Volume Properties
Accessible surface: 366.072	Positive charged surface: 263.872	Negative charged surface: 102.2	Volume: 160.25
Hydrophobic surface: 132.633	Hydrophilic surface: 233.439

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.