MMsINC Database Search


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MMsINC code: MMs03204565

Type: Neutral
Formula: C₉H₁₃N₄O₃-

SMILES:

OC(=O)C(\N=C(/O)\CC[NH-])Cc1[nH]cnc1

InChI:

InChI=1/C9H13N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7,10H,1-3H2,(H,11,12)(H,13,14)(H,15,16)/q-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0202 kcal/mol

Physical Properties
Molecular Weight: 225.228 g/mol	logS: 0.13883	SlogP: 0.03487	Reactive groups: 0

Topological Properties
Globularity: 0.249143	Sterimol/B1: 3.72352	Sterimol/B2: 3.8049	Sterimol/B3: 3.94837
Sterimol/B4: 7.18215	Sterimol/L: 11.278

Surface and Volume Properties
Accessible surface: 433.559	Positive charged surface: 312.126	Negative charged surface: 121.433	Volume: 206.375
Hydrophobic surface: 201.964	Hydrophilic surface: 231.595

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.