MMsINC Database Search


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MMsINC code: MMs01740216

Type: Neutral
Formula: C₉H₁₃N₇O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N=NN(C)C)C

InChI:

InChI=1/C9H13N7O2/c1-14(2)13-12-8-10-5-6(11-8)15(3)9(18)16(4)7(5)17/h1-4H3,(H,10,11)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.32958 kcal/mol

Physical Properties
Molecular Weight: 251.25 g/mol	logS: -1.23787	SlogP: 0.6118	Reactive groups: 0

Topological Properties
Globularity: 0.0143509	Sterimol/B1: 1.98235	Sterimol/B2: 2.37584	Sterimol/B3: 2.51305
Sterimol/B4: 7.08904	Sterimol/L: 14.3289

Surface and Volume Properties
Accessible surface: 472.553	Positive charged surface: 389.448	Negative charged surface: 83.1052	Volume: 220.125
Hydrophobic surface: 329.772	Hydrophilic surface: 142.781

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.