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MMsINC code: MMs02372474

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)=57.3644 kcal/mol

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

Topological Properties
Globularity: 0.0978505	Sterimol/B1: 2.93372	Sterimol/B2: 3.69148	Sterimol/B3: 3.87436
Sterimol/B4: 5.19574	Sterimol/L: 13.8703

Surface and Volume Properties
Accessible surface: 442.853	Positive charged surface: 318.393	Negative charged surface: 124.46	Volume: 224.125
Hydrophobic surface: 231.031	Hydrophilic surface: 211.822

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.