MMsINC Database Search


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MMsINC code: MMs02160495

Type: Neutral
Formula: C₉H₁₄N₄O₃

SMILES:

o1nc(cc1C)C(=O)NNC(=O)NC(C)C

InChI:

InChI=1/C9H14N4O3/c1-5(2)10-9(15)12-11-8(14)7-4-6(3)16-13-7/h4-5H,1-3H3,(H,11,14)(H2,10,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.472 kcal/mol

Physical Properties
Molecular Weight: 226.236 g/mol	logS: -1.4238	SlogP: 0.33542	Reactive groups: 0

Topological Properties
Globularity: 0.0358951	Sterimol/B1: 2.85169	Sterimol/B2: 3.15378	Sterimol/B3: 3.41467
Sterimol/B4: 5.23999	Sterimol/L: 14.9608

Surface and Volume Properties
Accessible surface: 456.862	Positive charged surface: 266.059	Negative charged surface: 190.803	Volume: 207
Hydrophobic surface: 267.942	Hydrophilic surface: 188.92

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.