MMsINC Database Search


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MMsINC code: MMs02198330

Type: Neutral
Formula: C₉H₁₂N₄O₃

SMILES:

O=C1NC=Nc2n(cnc12)C(CCO)CO

InChI:

InChI=1/C9H12N4O3/c14-2-1-6(3-15)13-5-12-7-8(13)10-4-11-9(7)16/h4-6,14-15H,1-3H2,(H,10,11,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7081 kcal/mol

Physical Properties
Molecular Weight: 224.22 g/mol	logS: -0.84683	SlogP: -0.7024	Reactive groups: 0

Topological Properties
Globularity: 0.167221	Sterimol/B1: 2.18755	Sterimol/B2: 2.65854	Sterimol/B3: 4.53448
Sterimol/B4: 5.25046	Sterimol/L: 12.6495

Surface and Volume Properties
Accessible surface: 417.52	Positive charged surface: 308.152	Negative charged surface: 109.368	Volume: 197
Hydrophobic surface: 177.887	Hydrophilic surface: 239.633

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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.