MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01958860

Type: Neutral
Formula: C₇H₁₂N₄O

SMILES:

O=C(NCCc1nc[nH]c1)CN

InChI:

InChI=1/C7H12N4O/c8-3-7(12)10-2-1-6-4-9-5-11-6/h4-5H,1-3,8H2,(H,9,11)(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7328 kcal/mol

Physical Properties
Molecular Weight: 168.2 g/mol	logS: -0.04098	SlogP: -0.97293	Reactive groups: 0

Topological Properties
Globularity: 0.041543	Sterimol/B1: 2.097	Sterimol/B2: 2.44586	Sterimol/B3: 3.48503
Sterimol/B4: 4.21343	Sterimol/L: 13.7145

Surface and Volume Properties
Accessible surface: 389.849	Positive charged surface: 311.599	Negative charged surface: 78.2503	Volume: 164.375
Hydrophobic surface: 205.163	Hydrophilic surface: 184.686

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01958861
IBS-ZINC06645439