MMsINC Database Search


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MMsINC code: MMs02474473

Type: Neutral
Formula: C₉H₁₄N₄O₃

SMILES:

O1C(CO)C(N)CC1N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H14N4O3/c10-5-3-8(16-6(5)4-14)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4,10H2,(H2,11,12,15)/t5-,6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.214 kcal/mol

Physical Properties
Molecular Weight: 226.236 g/mol	logS: -0.37062	SlogP: -1.2725	Reactive groups: 0

Topological Properties
Globularity: 0.0951633	Sterimol/B1: 3.04046	Sterimol/B2: 3.40923	Sterimol/B3: 3.66411
Sterimol/B4: 5.34115	Sterimol/L: 12.7584

Surface and Volume Properties
Accessible surface: 415.263	Positive charged surface: 297.25	Negative charged surface: 118.013	Volume: 200.625
Hydrophobic surface: 179.145	Hydrophilic surface: 236.118

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.