MMsINC Database Search


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MMsINC code: MMs03924774

Type: Neutral
Formula: C₉H₁₈N₄O₃

SMILES:

O=C(NCC(=O)NCC(=O)N)C(N)C(C)C

InChI:

InChI=1/C9H18N4O3/c1-5(2)8(11)9(16)13-4-7(15)12-3-6(10)14/h5,8H,3-4,11H2,1-2H3,(H2,10,14)(H,12,15)(H,13,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4361 kcal/mol

Physical Properties
Molecular Weight: 230.268 g/mol	logS: -0.63635	SlogP: -2.3126	Reactive groups: 0

Topological Properties
Globularity: 0.0350345	Sterimol/B1: 2.2817	Sterimol/B2: 2.47071	Sterimol/B3: 3.44717
Sterimol/B4: 5.56628	Sterimol/L: 15.8622

Surface and Volume Properties
Accessible surface: 469.836	Positive charged surface: 334.186	Negative charged surface: 135.65	Volume: 218.75
Hydrophobic surface: 177.957	Hydrophilic surface: 291.879

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03924775
SIAL-ZINC04760799