MMsINC Database Search


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MMsINC code: MMs03499632

Type: Neutral
Formula: C₁₀H₁₆N₄O₃

SMILES:

OC(=O)C(NC(=O)C(N)Cc1[nH]cnc1)CC

InChI:

InChI=1/C10H16N4O3/c1-2-8(10(16)17)14-9(15)7(11)3-6-4-12-5-13-6/h4-5,7-8H,2-3,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7716 kcal/mol

Physical Properties
Molecular Weight: 240.263 g/mol	logS: -0.5658	SlogP: -0.74113	Reactive groups: 0

Topological Properties
Globularity: 0.0697334	Sterimol/B1: 2.18601	Sterimol/B2: 2.6114	Sterimol/B3: 3.81869
Sterimol/B4: 6.36855	Sterimol/L: 13.4285

Surface and Volume Properties
Accessible surface: 457.156	Positive charged surface: 342.427	Negative charged surface: 114.73	Volume: 222.125
Hydrophobic surface: 230.289	Hydrophilic surface: 226.867

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.