MMsINC Database Search


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MMsINC code: MMs02372475

Type: Neutral
Formula: C₁₂H₁₄N₄O₂

SMILES:

O=C1NC=Nc2n(cnc12)C1CCC(C=C1)CO

InChI:

InChI=1/C12H14N4O2/c17-5-8-1-3-9(4-2-8)16-7-15-10-11(16)13-6-14-12(10)18/h1,3,6-9,17H,2,4-5H2,(H,13,14,18)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6563 kcal/mol

Physical Properties
Molecular Weight: 246.27 g/mol	logS: -1.66228	SlogP: 0.8814	Reactive groups: 0

Topological Properties
Globularity: 0.0850792	Sterimol/B1: 2.4803	Sterimol/B2: 2.99135	Sterimol/B3: 4.05159
Sterimol/B4: 5.4549	Sterimol/L: 14.6072

Surface and Volume Properties
Accessible surface: 449.803	Positive charged surface: 331.784	Negative charged surface: 118.019	Volume: 226
Hydrophobic surface: 244.34	Hydrophilic surface: 205.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.