MMsINC Database Search


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MMsINC code: MMs03704590

Type: Neutral
Formula: C₁₂H₁₈N₄O₂

SMILES:

OC(=O)C(N)CCCC\N=C(\N)/c1ccncc1

InChI:

InChI=1/C12H18N4O2/c13-10(12(17)18)3-1-2-6-16-11(14)9-4-7-15-8-5-9/h4-5,7-8,10H,1-3,6,13H2,(H2,14,16)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5941 kcal/mol

Physical Properties
Molecular Weight: 250.302 g/mol	logS: -0.76614	SlogP: 0.3691	Reactive groups: 0

Topological Properties
Globularity: 0.0452607	Sterimol/B1: 2.88024	Sterimol/B2: 3.18259	Sterimol/B3: 4.30607
Sterimol/B4: 5.18785	Sterimol/L: 16.3559

Surface and Volume Properties
Accessible surface: 509.85	Positive charged surface: 374.104	Negative charged surface: 135.746	Volume: 246
Hydrophobic surface: 290.575	Hydrophilic surface: 219.275

Pharmacophoric Properties
Hydrogen bond donors: 4	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.