MMsINC Database Search


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MMsINC code: MMs00307760

Type: Neutral
Formula: C₉H₁₆N₄O₂

SMILES:

O=C1NCCN1C(=O)N1CCN(CC1)C

InChI:

InChI=1/C9H16N4O2/c1-11-4-6-12(7-5-11)9(15)13-3-2-10-8(13)14/h2-7H2,1H3,(H,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.504 kcal/mol

Physical Properties
Molecular Weight: 212.253 g/mol	logS: 0.18355	SlogP: -0.621	Reactive groups: 0

Topological Properties
Globularity: 0.0644718	Sterimol/B1: 2.5728	Sterimol/B2: 2.75002	Sterimol/B3: 3.45449
Sterimol/B4: 5.17844	Sterimol/L: 12.8133

Surface and Volume Properties
Accessible surface: 406.345	Positive charged surface: 346.533	Negative charged surface: 59.8125	Volume: 198.875
Hydrophobic surface: 289.128	Hydrophilic surface: 117.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00307761
ASINEX-ZINC04130529