MMsINC Database Search


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MMsINC code: MMs02213400

Type: Neutral
Formula: C₉H₁₁N₅O₂

SMILES:

O=C1NC(=Nc2[nH]cnc12)NC(=O)C(C)C

InChI:

InChI=1/C9H11N5O2/c1-4(2)7(15)13-9-12-6-5(8(16)14-9)10-3-11-6/h3-4H,1-2H3,(H3,10,11,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0612 kcal/mol

Physical Properties
Molecular Weight: 221.22 g/mol	logS: -1.89928	SlogP: -0.0872	Reactive groups: 0

Topological Properties
Globularity: 0.0344128	Sterimol/B1: 2.43304	Sterimol/B2: 3.58811	Sterimol/B3: 3.72718
Sterimol/B4: 4.73808	Sterimol/L: 13.1641

Surface and Volume Properties
Accessible surface: 413.884	Positive charged surface: 281.157	Negative charged surface: 132.727	Volume: 193.125
Hydrophobic surface: 202.035	Hydrophilic surface: 211.849

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.