MMsINC Database Search


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MMsINC code: MMs03204549

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9873 kcal/mol

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

Topological Properties
Globularity: 0.222774	Sterimol/B1: 2.29717	Sterimol/B2: 3.18095	Sterimol/B3: 5.17864
Sterimol/B4: 7.55266	Sterimol/L: 11.3675

Surface and Volume Properties
Accessible surface: 428.305	Positive charged surface: 308.298	Negative charged surface: 120.006	Volume: 204.375
Hydrophobic surface: 190.799	Hydrophilic surface: 237.506

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.