MMsINC Database Search


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MMsINC code: MMs02220013

Type: Neutral
Formula: C₆H₁₂N₄O₂

SMILES:

O=C(N)N1CCN(CC1)C(=O)N

InChI:

InChI=1/C6H12N4O2/c7-5(11)9-1-2-10(4-3-9)6(8)12/h1-4H2,(H2,7,11)(H2,8,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.9313 kcal/mol

Physical Properties
Molecular Weight: 172.188 g/mol	logS: 0.23304	SlogP: -1.2386	Reactive groups: 0

Topological Properties
Globularity: 0.0895271	Sterimol/B1: 2.3405	Sterimol/B2: 2.51684	Sterimol/B3: 3.56743
Sterimol/B4: 4.83522	Sterimol/L: 11.1064

Surface and Volume Properties
Accessible surface: 341.799	Positive charged surface: 261.027	Negative charged surface: 80.7727	Volume: 154.125
Hydrophobic surface: 138.891	Hydrophilic surface: 202.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.